2-phenoxyethyl N'-[4-[(2R)-butan-2-yl]phenyl]carbamimidothioate

C19H24N2OS — CID 8776009

IUPAC2-phenoxyethyl N'-[4-[(2R)-butan-2-yl]phenyl]carbamimidothioate
SMILESCC[C@@H](C)c1ccc(/N=C(/N)SCCOc2ccccc2)cc1
InChIInChI=1S/C19H24N2OS/c1-3-15(2)16-9-11-17(12-10-16)21-19(20)23-14-13-22-18-7-5-4-6-8-18/h4-12,15H,3,13-14H2,1-2H3,(H2,20,21)/t15-/m1/s1
InChIKeyYVBYDLCTEDOPJP-OAHLLOKOSA-N
MW328.48 g/mol
LogP4.96
Rot. Bonds7

About 2-phenoxyethyl N'-[4-[(2R)-butan-2-yl]phenyl]carbamimidothioate

2-phenoxyethyl N'-[4-[(2R)-butan-2-yl]phenyl]carbamimidothioate (PubChem CID 8776009) has the molecular formula C19H24N2OS and a molecular weight of 328.48 g/mol. Its IUPAC name is 2-phenoxyethyl N'-[4-[(2R)-butan-2-yl]phenyl]carbamimidothioate.

Molecular Properties

Compound Name2-phenoxyethyl N'-[4-[(2R)-butan-2-yl]phenyl]carbamimidothioate
PubChem CID8776009
Molecular FormulaC19H24N2OS
Molecular Weight328.48 g/mol
Exact Mass328.16
IUPAC Name2-phenoxyethyl N'-[4-[(2R)-butan-2-yl]phenyl]carbamimidothioate
SMILESCC[C@@H](C)c1ccc(/N=C(/N)SCCOc2ccccc2)cc1
InChIInChI=1S/C19H24N2OS/c1-3-15(2)16-9-11-17(12-10-16)21-19(20)23-14-13-22-18-7-5-4-6-8-18/h4-12,15H,3,13-14H2,1-2H3,(H2,20,21)/t15-/m1/s1
InChIKeyYVBYDLCTEDOPJP-OAHLLOKOSA-N
XLogP4.96
TPSA47.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.48
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-(2-chlorophenoxy)ethyl N'-[4-[(2R)-butan-2-yl]phenyl]carbamimidothioate
CID 8776033
3-(N'-phenylcarbamimidoyl)sulfanylpropyl N'-[4-(2-methoxyethoxy)phenyl]carbamimidothioate
CID 56836305
2-phenoxyethyl N'-methylcarbamimidothioate
CID 8776313
2-(4-chlorophenoxy)ethyl N'-(4-ethoxyphenyl)carbamimidothioate
CID 8775293
(2-chloro-6-fluorophenyl)methyl N'-[4-[(2S)-butan-2-yl]phenyl]carbamimidothioate
CID 8775994
(4,5-dimethoxy-2-methylphenyl)methyl N'-[4-[(2R)-butan-2-yl]phenyl]carbamimidothioate
CID 8776065
1-butan-2-yl-4-(2-phenylethoxy)benzene
CID 90246528
1-butan-2-yl-4-(phenoxymethyl)benzene
CID 59819141
2-(4-fluorophenoxy)ethyl N'-[(1S)-1-phenylethyl]carbamimidothioate
CID 8775688
1-butan-2-yl-4-(3-phenylpropoxy)benzene
CID 103601085
(4-nitrophenyl)methyl N'-[4-[(2S)-butan-2-yl]phenyl]carbamimidothioate
CID 8775986
2-(4-methylphenoxy)ethyl N'-(3,4-dimethylphenyl)carbamimidothioate
CID 8776659

Frequently Asked Questions

What is the IUPAC name of 2-phenoxyethyl N'-[4-[(2R)-butan-2-yl]phenyl]carbamimidothioate?
The IUPAC name of 2-phenoxyethyl N'-[4-[(2R)-butan-2-yl]phenyl]carbamimidothioate (CID 8776009) is 2-phenoxyethyl N'-[4-[(2R)-butan-2-yl]phenyl]carbamimidothioate.
What is the SMILES notation for 2-phenoxyethyl N'-[4-[(2R)-butan-2-yl]phenyl]carbamimidothioate?
The canonical SMILES for 2-phenoxyethyl N'-[4-[(2R)-butan-2-yl]phenyl]carbamimidothioate is CC[C@@H](C)c1ccc(/N=C(/N)SCCOc2ccccc2)cc1.
What is the InChIKey of 2-phenoxyethyl N'-[4-[(2R)-butan-2-yl]phenyl]carbamimidothioate?
The InChIKey is YVBYDLCTEDOPJP-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H24N2OS/c1-3-15(2)16-9-11-17(12-10-16)21-19(20)23-14-13-22-18-7-5-4-6-8-18/h4-12,15H,3,13-14H2,1-2H3,(H2,20,21)/t15-/m1/s1.
What are the key properties of 2-phenoxyethyl N'-[4-[(2R)-butan-2-yl]phenyl]carbamimidothioate?
2-phenoxyethyl N'-[4-[(2R)-butan-2-yl]phenyl]carbamimidothioate has a molecular weight of 328.48 g/mol, XLogP of 4.96, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenoxyethyl N'-[4-[(2R)-butan-2-yl]phenyl]carbamimidothioate is sourced from PubChem (CID 8776009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).